Basic information
- Standard SMILES
Clc1ncccn1- InChIKey
UNCQVRBWJWWJBF-UHFFFAOYSA-N- Molecular formula
- C4H3ClN2
- Average molar mass
- 114.53 g/mol
- Monoisotopic mass
- 113.9984758
Names & identifiers
- Preferred name
- 2-Chloropyrimidine
- IUPAC
- 2-chloropyrimidine
- English name
- 2-Chloropyrimidine
- Molecular formula
- C4H3ClN2
- Molecular weight
- 114.53
Names & synonyms
2-Chloropyrimidine1722-12-9PYRIMIDINE, 2-CHLORO-94EZW2WL9ENSC-43544DTXSID70169214RefChem:86537DTXCID7091705217-020-22-chloro-pyrimidinechloropyrimidineMFCD00006060
Show more names
2-Chloro2-chloro-pyrimidin2CPY X HCL2-chloropyrimide2-Chlorpyrimidin2-choropyrimidine2-Chloropyrimindine2-Chloro-1,3-diazine
chloro-pyrimidine2-chloropyrirnidine2-chloro pyrimidine2-pyrimidinyl chlorideNSC43544CHEMBL5433017CS-W008600AB00572
Database identifiers
- CAS
1722-12-9- PubChem CID
- 74404
- DTXSID
DTXSID70169214- ChEMBL
CHEMBL5433017- UNII
- 94EZW2WL9E
- EC Number
- 217-020-2
- Nikkaji
- J147.988A
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 51
Experimental & physicochemical properties
Vapor Pressure2.48 [mmHg]
Physical DescriptionLight yellow hygroscopic solid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 63 · 63-66 °C (lit.)
- Boiling point
- 75 · 75-76 °C/10 mmHg (lit.)
- Density
- 1.271 · 1.2710 (rough estimate)
- refractive index
- 1.532 · 1.5320 (estimate)
- Flash point
- 98 °C · 98 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Methanol, Water
- form
- Crystals or Crystalline Powder
- pka
- -1.46 · -1.46±0.13(Predicted)
- color
- Yellow to pale orange
- Water Solubility
- 33.3 mg · Slightly soluble in water. 33.3 mg soluble in 1 mL of alcohol.
- Sensitive
- Moisture Sensitive
- BRN
- 107171 · 107171
- InChI
- 1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H
- InChIKey
- UNCQVRBWJWWJBF-UHFFFAOYSA-N
- SMILES
- Clc1ncccn1
- CAS DataBase Reference
- 1722 · 1722-12-9(CAS DataBase Reference)
- FDA UNII
- 94 EZW2WL9E · 94EZW2WL9E
- NIST Chemistry Reference
- 2 · Pyrimidine, 2-chloro-(1722-12-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36-36/38-36/37/38
- Safety Statements
- 26 · 26-37/39-36
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- F
- 10 · 10-23
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (16.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (91.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22128
Hazards SummaryA skin, respiratory tract, and severe eye irritant; Toxic by ingestion; Oral LD50 (rat) = 200-2,000 mg/kg; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 3 (85.7%)；Skin Irrit. 2 (12.5%)；Skin Sens. 1 (16.1%)；Eye Irrit. 2 (91.1%)；STOT SE 3 (12.5%)
Regulatory information
Regulatory InformationStatus: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22128
Safety data
- F
- 10-23
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29339900
- risk_code
- 22-36-36/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-36
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H319
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
Uses2-Chloropyrimidine is a monochlorinated pyrimidine with plant growth regulating activity. Chloropyrimidine is a useful reagent in the preparation of antivirals and other biologically active compounds.
Uses2-Chloropyrimidine is a useful reagent in the preparation of antivirals and other biologically active compounds. It was used in the synthesis of 4-(1,1-(5-(2-methoxyphenoxy)-[2,2-bipyrimidine]-4,6-diyl)bis(1H-pyrazol-3,1-diyl)) dianiline fluorescent dye, biosensor for protein assay, 2-amino-4-heteroarylpyrimidines, cis- and trans-octahydropyrrolo[2,3]pyridine derivatives.
General Description2-Chloropyrimidine undergoes cobalt-catalyzed cross-coupling reaction with aryl halides.
Upstream & downstream products
Upstream raw materials
Downstream products
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